Monte Carlo simulations of hydrogen adsorption in fullerene pillared graphene nanocomposites

Mert, Humeyra; Deniz, Celal Utku; Baykaşoğlu, Cengiz

doi:10.1080/08927022.2020.1758696

Cited by 24 publications

(9 citation statements)

References 66 publications

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“…To ensure that each system is sampled in an equilibrium state, a total of 10,000 cycles are run for each simulation. The first half for equilibrium and the last half for production, which is sufficient to obtain consistent results [40]. Each cycle consists of N Monte Carlo motions, where N is the greatest number between 20 and the number of hydrogen molecules adsorbed in the elementary cell at the beginning of each point in the simulation.…”

Section: Methodsmentioning

confidence: 99%

Monte carlo study of hydrogen adsorption by MOF-5 doped with cobalt at ambient temperature and pressure

2020

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In this work, we are evaluating the hydrogen adsorption capacity at 298 K of cobalt-doped MOF-5 using the Grand Canonical Monte Carlo method. We substitute eight, sixteen, and thirty-two zinc atoms of MOF-5 with cobalt atoms and we obtain Co8-MOF-5, Co16-MOF-5 and CoMOF-5 respectively. For each of these molecules, we determine the pore diameters, the surface, the pore volume, the isosteric heat, and the storage capacities of these doped MOFs. The results show that for Co8-MOF-5 and Co16-MOF-5, doping decreases the pore volume and increases the density. This will lead to an increase in volumetric capacity and a decrease in gravimetric capacity. However, we note a strong adsorbent-adsorbate attraction compared to undoped MOF. This is justified by a high excess capacity for materials with a small surface.

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Section: Methodsmentioning

confidence: 99%

Monte carlo study of hydrogen adsorption by MOF-5 doped with cobalt at ambient temperature and pressure

2020

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“…Computer simulations on graphene pillared with fullerenes show that at cryo temperatures, the hydrogen uptake of such structures may reach 4.0 wt.% at 1 bar and 10.3 wt.% at 100 bar [ 135 ], when the free surface area is over 1755 m 2 /g. In the case of additional decoration of such complex structures with lithium, estimated hydrogen storage capacity may rise to 9.1 wt.% at 77 K and 1 bar [ 136 ].…”

Section: Graphene-assisted Hydrogen Storagementioning

confidence: 99%

Emerging Technology for a Green, Sustainable Energy-Promising Materials for Hydrogen Storage, from Nanotubes to Graphene—A Review

Jastrzębski

Kula

2021

Materials

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The energetic and climate crises should pose a challenge for scientists in finding solutions in the field of renewable, green energy sources. Throughout more than two decades, the search for new opportunities in the energy industry made it possible to observe the potential use of hydrogen as an energy source. One of the greatest challenges faced by scientists for the sake of its use as an energy source is designing safe, usable, reliable, and effective forms of hydrogen storage. Moreover, the manner in which hydrogen is to be stored is closely dependent on the potential use of this source of green energy. In stationary use, the aim is to achieve high volumetric density of the container. However, from the point of view of mobile applications, an extremely important aspect is the storage of hydrogen, using lightweight tanks of relatively high density. That is why, a focus of scientists has been put on the use of carbon-based materials and graphene as a perspective solution in the field of H2 storage. This review focuses on the comparison of different methods for hydrogen storage, mainly based on the carbon-based materials and focuses on efficiently using graphene and its different forms to serve a purpose in the future H2-based economy.

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“…Using numerical analysis methods, carbon-based nanostructures' single-gas storage capacities have been widely explored (Ozturk et al, 2015;Mert et al, 2020). However, there is limited research on gas mixtures' separation performance in the literature.…”

Section: Introductionmentioning

confidence: 99%

A Computational Study of the Adsorptive Separation of Methane and Hydrogen in Zeolite Templated Carbons

Deniz

2022

Gazi University Journal of Science Part A: Engineering and Innovation

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Combustion of conventional energy sources produces pollutants such as SOx, NOx, and CO; the use of hydrogen and methane can eliminate these harmful emissions. In fuel cell technology and other uses, hydrogen must be refined by extracting methane from the methane/hydrogen combination, produced via dry or steam reforming. This study investigates the adsorption and separation capabilities of recently discovered zeolite-templated carbons (ZTCs) for binary mixtures consisting of hydrogen and methane. To assess the adsorption and separation performances of these carbon-based nanostructures, grand canonical Monte Carlo (GCMC) simulations were used. The simulation results revealed that AFY (|(C6H15N)3(H2O)7|[Co3Al5P8O32]) and RWY (|(C6H18N4)16| [Ga32Ge16S96]) structures could be viable alternatives for applications involving adsorptive gas separation based on selectivity and the CH4 uptake capacity. The selectivity of AFY was calculated to be 176, while its capacity to uptake CH4 was found to be 2.57 mmol/g, the selectivity of RWY was calculated to be 132, and its CH4 uptake was 3.49 mmol/g.

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Monte Carlo simulations of hydrogen adsorption in fullerene pillared graphene nanocomposites

Cited by 24 publications

References 66 publications

Monte carlo study of hydrogen adsorption by MOF-5 doped with cobalt at ambient temperature and pressure

Monte carlo study of hydrogen adsorption by MOF-5 doped with cobalt at ambient temperature and pressure

Emerging Technology for a Green, Sustainable Energy-Promising Materials for Hydrogen Storage, from Nanotubes to Graphene—A Review

A Computational Study of the Adsorptive Separation of Methane and Hydrogen in Zeolite Templated Carbons

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